13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C42H22N6 — CID 140799276

About 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene

13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 140799276) has the molecular formula C42H22N6 and a molecular weight of 610.68 g/mol. Its IUPAC name is 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 140799276
• Molecular Formula: C42H22N6
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.19
• IUPAC Name: 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• SMILES: [C-]#[N+]c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1
• InChI: InChI=1S/C42H22N6/c1-43-27-18-16-24(17-19-27)39-30-13-8-20-44-41(30)46-42(45-39)48-35-22-26-10-3-2-9-25(26)21-32(35)37-36(48)23-31-28-11-4-6-14-33(28)47-34-15-7-5-12-29(34)38(37)40(31)47/h2-23H
• InChIKey: DAIKBJHEXMGMRP-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 52.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 140799276) is 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene is [C-]#[N+]c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.

What is the InChIKey of 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is DAIKBJHEXMGMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N6/c1-43-27-18-16-24(17-19-27)39-30-13-8-20-44-41(30)46-42(45-39)48-35-22-26-10-3-2-9-25(26)21-32(35)37-36(48)23-31-28-11-4-6-14-33(28)47-34-15-7-5-12-29(34)38(37)40(31)47/h2-23H.

What are the key properties of 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 610.68 g/mol, XLogP of 10.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 140799276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).